(303b) Virtual Synthesis of Ultra Permeable and Selective Microporous Polymer Materials for Gas Separation: A Molecular Simulation Study

Microporous organic polymers (MOPs) are a promising class of materials that are attracting increasing interest due to their potential applications in areas such as heterogeneous catalysis, separations, sensing, and energy applications. Among MOPs, polymers of intrinsic microporosity (PIMs) and conjugated microporous polymers (CMPs) are highly advantageous due to the tunability of the porosity and functionality of their framework. In this study, we present an atomistic simulation study of PIMs that are ultra-permeable due to enhanced porosity arising from the packing and CMPs that are highly selective due to functionalizations of the of conjugated linkers. For PIMs, gas permeability and selectivity were evaluated, and it was found that permeability to be almost 7 times larger compared to PIM-1 at the same time obtaining relatively higher selectivities for He/N₂, H₂/N₂, O₂/N₂, CO₂/N₂, and CH₄/N₂. For functionalized CMPs, CO₂/N₂ mixed-gas separation performance was evaluated for vacuum-swing adsorption applications, and it was found that functionalizations increase the selection performance by a factor of 11.